GENERAL INFO

Title: 000212942
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125114
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H21N2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -844.774074355 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4666 -1.2975 -0.2213 2.7958

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.5759 -105.3782 -113.8159 -0.4159 0.1932 -14.3792

JOB |

Energies

Energy Value Units
SCF Done: -844.774067780 Eh
Zero-point correction 0.353281 Eh
Thermal correction to Energy 0.372375 Eh
Thermal correction to Enthalpy 0.373319 Eh
Thermal correction to Gibbs Free Energy 0.306365 Eh
Sum of electronic and zero-point Energies -844.420786 Eh
Sum of electronic and thermal Energies -844.401693 Eh
Sum of electronic and thermal Enthalpies -844.400749 Eh
Sum of electronic and thermal Free Energies -844.467702 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7368 0.6715 0.3913 1.9028

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.2129 -94.6973 -124.7310 -1.2561 -0.4784 -0.5554

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